5-amino-2-(cyclopropylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 269533
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)N)CC1CC1
• Canonical SMILES: Nc1ccc2c(c1)C(=O)N(C2=O)CC1CC1
• InChI: InChI=1S/C12H12N2O2/c13-8-3-4-9-10(5-8)12(16)14(11(9)15)6-7-1-2-7/h3-5,7H,1-2,6,13H2
• InChIKey: UERFHNPWKVKJIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-(cyclopropylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 5-amino-2-(cyclopropylmethyl)isoindole-1,3-dione
• Synonyms: 5-amino-2-(cyclopropylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

Database IDs

• MDL Number: MFCD11168915
• PubChem SID: 164325443
• PubChem CID: 22502100

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.86854047
• LogD (pH = 7.4): 0.8687478
• Log P: 0.86875045
• Molar Refractivity: 60.8539 cm^3
• Polarizability: 21.929905 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 1.77

Product Information

• Purity: 95%